(2E,4E,6E,8E,10E,12E,14E,16Z,18E)-20-methoxy-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid

• ChemBase ID: 126188
• Molecular Formular: C25H30O4
• Molecular Mass: 394.5033
• Monoisotopic Mass: 394.21440944
• SMILES: O=C(O)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(\C=C\C(=O)OC)/C)\C)/C)/C
• Canonical SMILES: COC(=O)/C=C/C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=C\C(=O)O)/C)/C)\C)/C
• InChI: InChI=1S/C25H30O4/c1-20(12-8-14-22(3)16-18-24(26)27)10-6-7-11-21(2)13-9-15-23(4)17-19-25(28)29-5/h6-19H,1-5H3,(H,26,27)/b7-6+,12-8+,13-9+,18-16+,19-17+,20-10+,21-11+,22-14+,23-15-
• InChIKey: RAFGELQLHMBRHD-SLEZCNMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E,4E,6E,8E,10E,12E,14E,16Z,18E)-20-methoxy-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid
• IUPAC Traditional name: bixin
• Synonyms: cis-Bixin; α-Bixin; 9-cis-6,6'-Diapo-ψ,ψ-carotenedioic acid, 6-methyl ester; Bixin

Database IDs

• CAS Number: 6983-79-5
• PubChem SID: 162220529
• PubChem CID: 5281226
• CHEMBL: 1172615
• Chemspider ID: 4444638
• Unique Ingredient Identifier: 9L7T4VB66G
• Wikipedia Title: Bixin

CALCULATED PROPERTIES

• Acid pKa: 5.0061812
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.915241
• LogD (pH = 7.4): 3.1645844
• Log P: 5.5294833
• Molar Refractivity: 129.0529 cm^3
• Polarizability: 45.89924 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Insoluble in water
• Apperance: Orange crystals

Safety Information

• NFPA704:
  

  1

  1

  0